4-methyl-2-{3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}-7-(methylsulfanyl)quinoline

• ChemBase编号: 318484
• 分子式: C21H26N4S
• 平均质量: 366.52294
• 单一同位素质量: 366.18781785
• SMILES: c1(nc2c(c(c1)C)ccc(c2)SC)N1CC(Cn2c(ncc2)C)CCC1
• Canonical SMILES: CSc1ccc2c(c1)nc(cc2C)N1CCCC(C1)Cn1ccnc1C
• InChI: InChI=1S/C21H26N4S/c1-15-11-21(23-20-12-18(26-3)6-7-19(15)20)25-9-4-5-17(14-25)13-24-10-8-22-16(24)2/h6-8,10-12,17H,4-5,9,13-14H2,1-3H3
• InChIKey: MOPCQMJGQDHYNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}-7-(methylsulfanyl)quinoline
• IUPAC传统名: 4-methyl-2-{3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl}-7-(methylsulfanyl)quinoline
• 别名: 4-methyl-2-{3-[(2-methyl-1H-imidazol-1-yl)methyl]-1-piperidinyl}-7-(methylthio)quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7420912
• LogD (pH = 7.4): 4.244109
• Log P: 4.5153513
• 摩尔折射率: 111.0539 cm^3
• 极化性: 43.17489 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.99
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4